5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole

C17H13ClF3NO3S — CID 118711019

IUPAC5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole
SMILESCOC(c1ccccc1)c1c(S(=O)(=O)C(F)(F)F)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClF3NO3S/c1-25-15(10-5-3-2-4-6-10)14-12-9-11(18)7-8-13(12)22-16(14)26(23,24)17(19,20)21/h2-9,15,22H,1H3
InChIKeyAVVKGLGNOIVEEN-UHFFFAOYSA-N
MW403.81 g/mol
LogP4.85
Rot. Bonds4

About 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole

5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole (PubChem CID 118711019) has the molecular formula C17H13ClF3NO3S and a molecular weight of 403.81 g/mol. Its IUPAC name is 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole
PubChem CID118711019
Molecular FormulaC17H13ClF3NO3S
Molecular Weight403.81 g/mol
Exact Mass403.03
IUPAC Name5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole
SMILESCOC(c1ccccc1)c1c(S(=O)(=O)C(F)(F)F)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClF3NO3S/c1-25-15(10-5-3-2-4-6-10)14-12-9-11(18)7-8-13(12)22-16(14)26(23,24)17(19,20)21/h2-9,15,22H,1H3
InChIKeyAVVKGLGNOIVEEN-UHFFFAOYSA-N
XLogP4.85
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole?
The IUPAC name of 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole (CID 118711019) is 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole.
What is the SMILES notation for 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole?
The canonical SMILES for 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole is COC(c1ccccc1)c1c(S(=O)(=O)C(F)(F)F)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole?
The InChIKey is AVVKGLGNOIVEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3S/c1-25-15(10-5-3-2-4-6-10)14-12-9-11(18)7-8-13(12)22-16(14)26(23,24)17(19,20)21/h2-9,15,22H,1H3.
What are the key properties of 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole?
5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole has a molecular weight of 403.81 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[methoxy(phenyl)methyl]-2-(trifluoromethylsulfonyl)-1H-indole is sourced from PubChem (CID 118711019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).